REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1s1y_1_A DATA FIRST_RESID 1 DATA SEQUENCE MEHVAFGSED IENTLAKMDD GQLDGLAFGA IQLDGDGNIL QYNAAQGDIT DATA SEQUENCE GRDPKQVIGK NFFKDVAPCT DSPEFYGKFK EGVASGNLNT MFEYTFDYQM DATA SEQUENCE TPTKVKVHMK KALSGDSYWV FVKRV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.116 176.300 -0.306 0.000 1.140 1 M CA 0.000 55.166 55.300 -0.223 0.000 0.988 1 M CB 0.000 32.441 32.600 -0.265 0.000 1.302 2 E N 3.350 123.365 120.200 -0.308 0.000 2.194 2 E HA 0.303 4.656 4.350 0.006 0.000 0.284 2 E C -1.202 175.239 176.600 -0.266 0.000 1.035 2 E CA -0.133 56.142 56.400 -0.208 0.000 0.836 2 E CB 0.568 30.169 29.700 -0.167 0.000 1.070 2 E HN 0.696 nan 8.360 nan 0.000 0.401 3 H N 0.697 119.746 119.070 -0.036 0.000 2.597 3 H HA 0.416 4.975 4.556 0.006 0.000 0.303 3 H C -0.562 174.760 175.328 -0.009 0.000 1.057 3 H CA -0.458 55.580 56.048 -0.018 0.000 1.261 3 H CB 0.780 30.538 29.762 -0.008 0.000 1.397 3 H HN 0.040 nan 8.280 nan 0.000 0.461 4 V N 2.007 121.971 119.914 0.085 0.000 2.733 4 V HA 0.617 4.741 4.120 0.006 0.000 0.306 4 V C -0.132 176.078 176.094 0.193 0.000 1.084 4 V CA -1.065 61.288 62.300 0.088 0.000 0.905 4 V CB 1.928 33.772 31.823 0.036 0.000 1.010 4 V HN 0.887 nan 8.190 nan 0.000 0.424 5 A N 3.737 126.625 122.820 0.113 0.000 2.310 5 A HA 0.754 5.078 4.320 0.006 0.000 0.299 5 A C -0.592 176.946 177.584 -0.076 0.000 1.147 5 A CA -0.375 51.719 52.037 0.095 0.000 0.818 5 A CB 0.398 19.420 19.000 0.037 0.000 1.096 5 A HN 0.867 nan 8.150 nan 0.000 0.495 6 F N 2.418 122.141 119.950 -0.379 0.000 2.608 6 F HA 0.372 4.905 4.527 0.010 0.000 0.380 6 F C 1.433 176.965 175.800 -0.445 0.000 1.083 6 F CA 1.674 59.189 58.000 -0.808 0.000 1.266 6 F CB 0.390 38.982 39.000 -0.681 0.000 1.076 6 F HN 1.201 nan 8.300 nan 0.000 0.574 7 G N 2.859 111.149 108.800 -0.850 0.000 2.176 7 G HA2 -0.274 3.690 3.960 0.006 0.000 0.253 7 G HA3 -0.274 3.690 3.960 0.006 0.000 0.253 7 G C 0.365 175.083 174.900 -0.302 0.000 0.979 7 G CA 0.119 44.880 45.100 -0.564 0.000 0.641 7 G HN 0.841 nan 8.290 nan 0.000 0.530 8 S N 0.423 115.972 115.700 -0.251 0.000 2.552 8 S HA 0.279 4.752 4.470 0.006 0.000 0.289 8 S C 1.361 175.904 174.600 -0.094 0.000 1.304 8 S CA 0.377 58.493 58.200 -0.141 0.000 1.063 8 S CB 1.152 64.275 63.200 -0.128 0.000 0.848 8 S HN 0.405 nan 8.310 nan 0.000 0.499 9 E N 1.864 122.030 120.200 -0.057 0.000 2.153 9 E HA -0.099 4.255 4.350 0.006 0.000 0.194 9 E C 0.156 176.752 176.600 -0.008 0.000 0.988 9 E CA 1.182 57.568 56.400 -0.023 0.000 0.811 9 E CB 0.032 29.722 29.700 -0.017 0.000 0.746 9 E HN 0.619 nan 8.360 nan 0.000 0.466 10 D N -0.913 119.473 120.400 -0.023 0.000 2.755 10 D HA 0.169 4.813 4.640 0.006 0.000 0.257 10 D C 0.926 177.208 176.300 -0.031 0.000 1.291 10 D CA -0.071 53.923 54.000 -0.011 0.000 0.836 10 D CB 0.207 41.004 40.800 -0.006 0.000 1.059 10 D HN 0.080 nan 8.370 nan 0.000 0.486 11 I N 1.219 121.751 120.570 -0.064 0.000 2.361 11 I HA -0.230 3.944 4.170 0.006 0.000 0.251 11 I C 2.312 178.361 176.117 -0.112 0.000 1.133 11 I CA 1.252 62.466 61.300 -0.144 0.000 1.413 11 I CB 0.250 38.069 38.000 -0.300 0.000 1.073 11 I HN 0.120 nan 8.210 nan 0.000 0.424 12 E N 0.514 120.709 120.200 -0.009 0.000 2.204 12 E HA -0.241 4.112 4.350 0.006 0.000 0.194 12 E C 1.398 178.051 176.600 0.089 0.000 0.989 12 E CA 1.427 57.881 56.400 0.090 0.000 0.824 12 E CB -0.729 29.087 29.700 0.194 0.000 0.756 12 E HN 0.536 nan 8.360 nan 0.000 0.477 13 N N 0.720 119.446 118.700 0.043 0.000 2.171 13 N HA -0.063 4.681 4.740 0.006 0.000 0.184 13 N C 1.736 177.259 175.510 0.023 0.000 1.021 13 N CA 2.157 55.231 53.050 0.039 0.000 0.854 13 N CB -0.471 38.030 38.487 0.023 0.000 0.994 13 N HN 0.171 nan 8.380 nan 0.000 0.426 14 T N 0.591 115.139 114.554 -0.011 0.000 2.746 14 T HA -0.040 4.314 4.350 0.006 0.000 0.267 14 T C 1.454 176.137 174.700 -0.028 0.000 1.039 14 T CA 0.805 62.890 62.100 -0.025 0.000 1.142 14 T CB -0.173 68.664 68.868 -0.052 0.000 0.866 14 T HN 0.030 nan 8.240 nan 0.000 0.444 15 L N 0.887 122.075 121.223 -0.059 0.000 2.492 15 L HA 0.342 4.685 4.340 0.006 0.000 0.223 15 L C 2.532 179.472 176.870 0.117 0.000 1.132 15 L CA 0.347 55.148 54.840 -0.065 0.000 0.850 15 L CB -1.030 40.811 42.059 -0.364 0.000 0.966 15 L HN 0.197 nan 8.230 nan 0.000 0.454 16 A N 0.342 123.245 122.820 0.139 0.000 2.070 16 A HA -0.197 4.126 4.320 0.006 0.000 0.220 16 A C 2.182 179.831 177.584 0.108 0.000 1.159 16 A CA 1.582 53.716 52.037 0.161 0.000 0.656 16 A CB -0.468 18.602 19.000 0.117 0.000 0.800 16 A HN 0.571 nan 8.150 nan 0.000 0.453 17 K N -1.050 119.392 120.400 0.071 0.000 2.393 17 K HA 0.202 4.525 4.320 0.006 0.000 0.193 17 K C 0.208 176.839 176.600 0.051 0.000 1.026 17 K CA 0.005 56.323 56.287 0.050 0.000 1.064 17 K CB -0.036 32.482 32.500 0.030 0.000 0.833 17 K HN 0.465 nan 8.250 nan 0.000 0.521 18 M N 2.209 121.848 119.600 0.065 0.000 2.233 18 M HA 0.223 4.706 4.480 0.006 0.000 0.355 18 M C -0.585 175.765 176.300 0.084 0.000 1.191 18 M CA -0.474 54.861 55.300 0.058 0.000 1.101 18 M CB 1.189 33.810 32.600 0.035 0.000 1.592 18 M HN -0.076 nan 8.290 nan 0.000 0.461 19 D N 1.458 121.894 120.400 0.060 0.000 2.478 19 D HA 0.094 4.738 4.640 0.006 0.000 0.269 19 D C 0.822 177.160 176.300 0.064 0.000 1.232 19 D CA -0.180 53.857 54.000 0.061 0.000 1.059 19 D CB 0.792 41.617 40.800 0.042 0.000 1.104 19 D HN 0.567 nan 8.370 nan 0.000 0.566 20 D N -0.387 120.049 120.400 0.060 0.000 2.178 20 D HA -0.111 4.533 4.640 0.006 0.000 0.202 20 D C 1.775 178.102 176.300 0.045 0.000 0.974 20 D CA 0.846 54.885 54.000 0.066 0.000 0.841 20 D CB -0.375 40.462 40.800 0.062 0.000 0.953 20 D HN 0.487 nan 8.370 nan 0.000 0.478 21 G N 1.038 109.856 108.800 0.031 0.000 2.418 21 G HA2 -0.302 3.661 3.960 0.006 0.000 0.217 21 G HA3 -0.302 3.661 3.960 0.006 0.000 0.217 21 G C 1.669 176.570 174.900 0.002 0.000 1.158 21 G CA 0.534 45.643 45.100 0.016 0.000 0.771 21 G HN 0.279 nan 8.290 nan 0.000 0.545 22 Q N -0.374 119.428 119.800 0.003 0.000 2.119 22 Q HA 0.105 4.448 4.340 0.006 0.000 0.201 22 Q C 2.641 178.618 176.000 -0.038 0.000 0.972 22 Q CA 0.632 56.425 55.803 -0.017 0.000 0.847 22 Q CB -0.226 28.509 28.738 -0.006 0.000 0.903 22 Q HN 0.408 nan 8.270 nan 0.000 0.433 23 L N 0.836 122.054 121.223 -0.009 0.000 2.191 23 L HA -0.196 4.147 4.340 0.006 0.000 0.212 23 L C 1.326 178.158 176.870 -0.064 0.000 1.103 23 L CA 0.754 55.577 54.840 -0.030 0.000 0.769 23 L CB -0.255 41.840 42.059 0.060 0.000 0.908 23 L HN 0.214 nan 8.230 nan 0.000 0.438 24 D N -0.152 120.227 120.400 -0.035 0.000 2.350 24 D HA -0.077 4.566 4.640 0.006 0.000 0.216 24 D C 1.853 178.105 176.300 -0.080 0.000 0.968 24 D CA 0.941 54.917 54.000 -0.040 0.000 0.894 24 D CB 0.040 40.835 40.800 -0.008 0.000 0.909 24 D HN 0.316 nan 8.370 nan 0.000 0.520 25 G N -0.225 108.511 108.800 -0.106 0.000 3.141 25 G HA2 0.155 4.118 3.960 0.006 0.000 0.218 25 G HA3 0.155 4.118 3.960 0.006 0.000 0.218 25 G C 0.651 175.419 174.900 -0.220 0.000 1.170 25 G CA -0.264 44.754 45.100 -0.137 0.000 0.769 25 G HN 0.157 nan 8.290 nan 0.000 0.546 26 L N 0.258 121.306 121.223 -0.292 0.000 2.436 26 L HA 0.356 4.700 4.340 0.006 0.000 0.265 26 L C 1.804 178.419 176.870 -0.424 0.000 1.168 26 L CA -0.534 54.013 54.840 -0.487 0.000 0.815 26 L CB 1.305 42.879 42.059 -0.809 0.000 1.109 26 L HN 0.098 nan 8.230 nan 0.000 0.462 27 A N 2.357 124.929 122.820 -0.415 0.000 2.206 27 A HA 0.127 4.451 4.320 0.006 0.000 0.211 27 A C 0.198 177.770 177.584 -0.019 0.000 1.158 27 A CA 0.507 52.457 52.037 -0.145 0.000 0.761 27 A CB -0.526 18.480 19.000 0.011 0.000 0.801 27 A HN 0.564 nan 8.150 nan 0.000 0.473 28 F N -3.954 116.002 119.950 0.009 0.000 2.629 28 F HA 0.727 5.256 4.527 0.005 0.000 0.316 28 F C 0.338 176.190 175.800 0.087 0.000 1.081 28 F CA -1.522 56.515 58.000 0.061 0.000 0.954 28 F CB 0.475 39.578 39.000 0.171 0.000 1.337 28 F HN -0.020 nan 8.300 nan 0.000 0.474 29 G N 0.314 109.310 108.800 0.326 0.000 2.441 29 G HA2 0.509 4.473 3.960 0.006 0.000 0.243 29 G HA3 0.509 4.473 3.960 0.006 0.000 0.243 29 G C -1.138 173.985 174.900 0.372 0.000 1.281 29 G CA -0.025 45.207 45.100 0.220 0.000 0.854 29 G HN 1.179 nan 8.290 nan 0.000 0.560 30 A N 2.049 124.984 122.820 0.192 0.000 2.427 30 A HA 0.726 5.050 4.320 0.006 0.000 0.298 30 A C -0.607 177.036 177.584 0.098 0.000 1.036 30 A CA -0.575 51.641 52.037 0.297 0.000 0.701 30 A CB 1.169 20.389 19.000 0.365 0.000 1.250 30 A HN 0.668 nan 8.150 nan 0.000 0.412 31 I N 1.325 121.930 120.570 0.058 0.000 2.545 31 I HA 0.427 4.601 4.170 0.006 0.000 0.292 31 I C -0.154 175.963 176.117 -0.001 0.000 1.040 31 I CA -0.454 60.817 61.300 -0.049 0.000 1.068 31 I CB 2.251 40.098 38.000 -0.254 0.000 1.251 31 I HN 0.769 nan 8.210 nan 0.000 0.424 32 Q N 6.228 125.969 119.800 -0.100 0.000 2.322 32 Q HA 0.662 5.006 4.340 0.006 0.000 0.265 32 Q C -1.754 174.103 176.000 -0.239 0.000 0.985 32 Q CA -0.637 54.924 55.803 -0.403 0.000 0.849 32 Q CB 1.862 30.185 28.738 -0.691 0.000 1.274 32 Q HN 0.605 nan 8.270 nan 0.000 0.449 33 L N 2.846 123.960 121.223 -0.181 0.000 2.342 33 L HA 0.445 4.788 4.340 0.006 0.000 0.271 33 L C -0.090 176.848 176.870 0.113 0.000 1.008 33 L CA -1.129 53.692 54.840 -0.032 0.000 0.818 33 L CB 1.604 43.655 42.059 -0.013 0.000 1.296 33 L HN 0.785 nan 8.230 nan 0.000 0.427 34 D N 0.755 121.237 120.400 0.137 0.000 2.447 34 D HA 0.094 4.737 4.640 0.006 0.000 0.265 34 D C 1.130 177.677 176.300 0.411 0.000 1.250 34 D CA -0.307 53.818 54.000 0.209 0.000 1.046 34 D CB 0.835 41.703 40.800 0.113 0.000 1.095 34 D HN 0.562 nan 8.370 nan 0.000 0.555 35 G N -1.300 107.717 108.800 0.361 0.000 2.679 35 G HA2 -0.131 3.833 3.960 0.006 0.000 0.212 35 G HA3 -0.131 3.833 3.960 0.006 0.000 0.212 35 G C 0.700 175.770 174.900 0.283 0.000 1.137 35 G CA 0.123 45.394 45.100 0.285 0.000 0.787 35 G HN 0.463 nan 8.290 nan 0.000 0.534 36 D N 0.071 120.644 120.400 0.288 0.000 2.339 36 D HA 0.157 4.800 4.640 0.006 0.000 0.217 36 D C 1.941 178.468 176.300 0.378 0.000 1.050 36 D CA 0.793 54.969 54.000 0.293 0.000 0.856 36 D CB 0.327 41.233 40.800 0.177 0.000 0.922 36 D HN 0.342 nan 8.370 nan 0.000 0.518 37 G N 1.245 110.291 108.800 0.411 0.000 2.141 37 G HA2 -0.243 3.721 3.960 0.006 0.000 0.242 37 G HA3 -0.243 3.721 3.960 0.006 0.000 0.242 37 G C 0.185 175.090 174.900 0.009 0.000 0.982 37 G CA -0.442 44.778 45.100 0.200 0.000 0.662 37 G HN 0.183 nan 8.290 nan 0.000 0.527 38 N N 0.256 118.993 118.700 0.062 0.000 2.530 38 N HA 0.387 5.131 4.740 0.006 0.000 0.273 38 N C 0.603 176.103 175.510 -0.017 0.000 1.173 38 N CA -0.023 53.033 53.050 0.011 0.000 0.967 38 N CB 0.936 39.441 38.487 0.030 0.000 1.109 38 N HN 0.313 nan 8.380 nan 0.000 0.453 39 I N 2.697 123.252 120.570 -0.026 0.000 2.396 39 I HA 0.021 4.194 4.170 0.006 0.000 0.289 39 I C 1.450 177.562 176.117 -0.008 0.000 1.056 39 I CA -0.120 61.169 61.300 -0.018 0.000 1.365 39 I CB 0.684 38.700 38.000 0.028 0.000 1.407 39 I HN 0.364 nan 8.210 nan 0.000 0.509 40 L N 4.989 126.198 121.223 -0.024 0.000 2.316 40 L HA 0.180 4.524 4.340 0.006 0.000 0.207 40 L C 0.488 177.360 176.870 0.004 0.000 1.070 40 L CA 0.485 55.309 54.840 -0.026 0.000 0.820 40 L CB -0.089 41.925 42.059 -0.075 0.000 0.992 40 L HN 0.600 nan 8.230 nan 0.000 0.466 41 Q N -0.893 118.924 119.800 0.027 0.000 2.379 41 Q HA 0.414 4.758 4.340 0.006 0.000 0.278 41 Q C -1.848 174.266 176.000 0.191 0.000 1.068 41 Q CA -0.479 55.385 55.803 0.101 0.000 0.816 41 Q CB 3.138 31.941 28.738 0.109 0.000 1.387 41 Q HN -0.016 nan 8.270 nan 0.000 0.413 42 Y N 2.344 122.679 120.300 0.058 0.000 2.274 42 Y HA 0.171 4.723 4.550 0.004 0.000 0.323 42 Y C -0.804 175.139 175.900 0.072 0.000 1.171 42 Y CA -0.820 57.317 58.100 0.063 0.000 1.163 42 Y CB 0.913 39.395 38.460 0.038 0.000 1.183 42 Y HN 0.754 nan 8.280 nan 0.000 0.424 43 N N 2.782 121.507 118.700 0.041 0.000 2.448 43 N HA 0.446 5.189 4.740 0.006 0.000 0.274 43 N C 0.920 176.479 175.510 0.081 0.000 1.239 43 N CA 0.143 53.234 53.050 0.069 0.000 0.982 43 N CB 0.954 39.450 38.487 0.014 0.000 1.199 43 N HN 0.581 nan 8.380 nan 0.000 0.576 44 A N 0.162 123.019 122.820 0.061 0.000 1.883 44 A HA -0.022 4.302 4.320 0.006 0.000 0.217 44 A C 2.209 179.823 177.584 0.049 0.000 1.186 44 A CA 2.514 54.588 52.037 0.063 0.000 0.624 44 A CB -1.537 17.481 19.000 0.031 0.000 0.822 44 A HN 0.906 nan 8.150 nan 0.000 0.444 45 A N -1.003 121.822 122.820 0.009 0.000 1.908 45 A HA -0.256 4.068 4.320 0.006 0.000 0.218 45 A C 2.161 179.773 177.584 0.046 0.000 1.181 45 A CA 2.279 54.325 52.037 0.014 0.000 0.627 45 A CB -0.564 18.424 19.000 -0.019 0.000 0.818 45 A HN 0.548 nan 8.150 nan 0.000 0.445 46 Q N -0.226 119.579 119.800 0.009 0.000 2.167 46 Q HA -0.014 4.329 4.340 0.006 0.000 0.202 46 Q C 1.885 177.961 176.000 0.127 0.000 0.970 46 Q CA 1.905 57.698 55.803 -0.017 0.000 0.855 46 Q CB -0.887 27.625 28.738 -0.377 0.000 0.911 46 Q HN 0.519 nan 8.270 nan 0.000 0.438 47 G N -0.187 108.735 108.800 0.205 0.000 2.443 47 G HA2 -0.198 3.766 3.960 0.006 0.000 0.219 47 G HA3 -0.198 3.766 3.960 0.006 0.000 0.219 47 G C 0.846 175.842 174.900 0.160 0.000 1.131 47 G CA 0.823 46.083 45.100 0.267 0.000 0.775 47 G HN 0.359 nan 8.290 nan 0.000 0.547 48 D N 0.309 120.776 120.400 0.113 0.000 2.312 48 D HA 0.011 4.655 4.640 0.006 0.000 0.211 48 D C 2.276 178.635 176.300 0.097 0.000 0.964 48 D CA 0.290 54.341 54.000 0.086 0.000 0.877 48 D CB 0.144 40.979 40.800 0.058 0.000 0.924 48 D HN 0.409 nan 8.370 nan 0.000 0.515 49 I N 0.290 120.937 120.570 0.129 0.000 2.585 49 I HA -0.115 4.058 4.170 0.006 0.000 0.254 49 I C 2.179 178.413 176.117 0.195 0.000 1.129 49 I CA 1.123 62.513 61.300 0.150 0.000 1.455 49 I CB 0.077 38.181 38.000 0.172 0.000 1.111 49 I HN 0.012 nan 8.210 nan 0.000 0.433 50 T N -2.999 111.689 114.554 0.223 0.000 3.014 50 T HA 0.268 4.622 4.350 0.006 0.000 0.250 50 T C 1.696 176.484 174.700 0.147 0.000 1.060 50 T CA 0.559 62.795 62.100 0.227 0.000 1.040 50 T CB 0.654 69.695 68.868 0.289 0.000 0.971 50 T HN 0.419 nan 8.240 nan 0.000 0.497 51 G N 2.016 110.894 108.800 0.129 0.000 2.189 51 G HA2 -0.269 3.695 3.960 0.006 0.000 0.267 51 G HA3 -0.269 3.695 3.960 0.006 0.000 0.267 51 G C 0.316 175.255 174.900 0.065 0.000 0.975 51 G CA 0.032 45.181 45.100 0.082 0.000 0.644 51 G HN 0.613 nan 8.290 nan 0.000 0.537 52 R N 0.958 121.510 120.500 0.087 0.000 2.594 52 R HA 0.233 4.576 4.340 0.006 0.000 0.272 52 R C -0.225 176.076 176.300 0.001 0.000 1.074 52 R CA -0.407 55.694 56.100 0.001 0.000 1.105 52 R CB 0.475 30.723 30.300 -0.086 0.000 1.008 52 R HN 0.334 nan 8.270 nan 0.000 0.472 53 D N 3.310 123.679 120.400 -0.051 0.000 2.325 53 D HA 0.102 4.745 4.640 0.006 0.000 0.251 53 D C -1.673 174.574 176.300 -0.089 0.000 1.196 53 D CA -1.950 52.030 54.000 -0.033 0.000 0.866 53 D CB 1.464 42.245 40.800 -0.032 0.000 1.101 53 D HN 0.111 nan 8.370 nan 0.000 0.476 54 P HA -0.125 nan 4.420 nan 0.000 0.216 54 P C 0.933 178.195 177.300 -0.063 0.000 1.150 54 P CA 1.221 64.317 63.100 -0.008 0.000 0.837 54 P CB 0.418 32.237 31.700 0.199 0.000 0.786 55 K N -0.618 119.764 120.400 -0.029 0.000 2.217 55 K HA -0.059 4.264 4.320 0.006 0.000 0.202 55 K C 2.134 178.699 176.600 -0.058 0.000 1.051 55 K CA 1.128 57.399 56.287 -0.026 0.000 0.952 55 K CB -0.423 32.072 32.500 -0.008 0.000 0.736 55 K HN 0.235 nan 8.250 nan 0.000 0.453 56 Q N -0.422 119.326 119.800 -0.086 0.000 2.311 56 Q HA -0.034 4.310 4.340 0.006 0.000 0.203 56 Q C 1.625 177.548 176.000 -0.128 0.000 0.954 56 Q CA 1.192 56.940 55.803 -0.092 0.000 0.885 56 Q CB 0.377 29.065 28.738 -0.083 0.000 0.963 56 Q HN 0.291 nan 8.270 nan 0.000 0.471 57 V N -2.743 117.047 119.914 -0.207 0.000 3.471 57 V HA 0.149 4.273 4.120 0.006 0.000 0.258 57 V C 1.031 177.028 176.094 -0.162 0.000 1.192 57 V CA -0.138 62.016 62.300 -0.244 0.000 1.116 57 V CB -0.053 31.490 31.823 -0.468 0.000 0.792 57 V HN 0.067 nan 8.190 nan 0.000 0.459 58 I N 2.743 123.245 120.570 -0.113 0.000 2.683 58 I HA 0.345 4.518 4.170 0.006 0.000 0.286 58 I C 1.612 177.705 176.117 -0.040 0.000 1.175 58 I CA 1.758 63.031 61.300 -0.044 0.000 1.429 58 I CB 0.016 38.009 38.000 -0.011 0.000 1.371 58 I HN 0.553 nan 8.210 nan 0.000 0.569 59 G N 5.765 114.549 108.800 -0.027 0.000 2.241 59 G HA2 -0.236 3.727 3.960 0.006 0.000 0.244 59 G HA3 -0.236 3.727 3.960 0.006 0.000 0.244 59 G C 0.451 175.333 174.900 -0.030 0.000 0.998 59 G CA -0.296 44.790 45.100 -0.023 0.000 0.621 59 G HN 0.565 nan 8.290 nan 0.000 0.519 60 K N 0.630 121.003 120.400 -0.046 0.000 2.107 60 K HA 0.342 4.666 4.320 0.006 0.000 0.251 60 K C 0.000 176.569 176.600 -0.052 0.000 1.012 60 K CA -0.638 55.615 56.287 -0.055 0.000 0.920 60 K CB 0.547 33.000 32.500 -0.080 0.000 1.033 60 K HN 0.161 nan 8.250 nan 0.000 0.478 61 N N 1.892 120.553 118.700 -0.064 0.000 2.444 61 N HA 0.003 4.747 4.740 0.006 0.000 0.271 61 N C 0.307 175.721 175.510 -0.159 0.000 1.069 61 N CA -0.006 52.999 53.050 -0.075 0.000 0.965 61 N CB 0.512 38.972 38.487 -0.046 0.000 1.092 61 N HN 0.482 nan 8.380 nan 0.000 0.476 62 F N 4.438 124.130 119.950 -0.431 0.000 2.134 62 F HA -0.084 4.445 4.527 0.003 0.000 0.299 62 F C 1.038 176.400 175.800 -0.730 0.000 1.097 62 F CA 1.578 59.193 58.000 -0.641 0.000 1.264 62 F CB -0.050 38.390 39.000 -0.933 0.000 1.001 62 F HN 0.515 nan 8.300 nan 0.000 0.479 63 F N 0.002 119.703 119.950 -0.414 0.000 2.416 63 F HA 0.098 4.627 4.527 0.003 0.000 0.296 63 F C 2.315 177.805 175.800 -0.516 0.000 1.099 63 F CA 0.884 58.498 58.000 -0.643 0.000 1.427 63 F CB -0.770 37.619 39.000 -1.018 0.000 1.079 63 F HN -0.138 nan 8.300 nan 0.000 0.536 64 K N 0.124 120.395 120.400 -0.215 0.000 2.067 64 K HA -0.070 4.254 4.320 0.006 0.000 0.203 64 K C 1.199 177.674 176.600 -0.208 0.000 1.048 64 K CA 1.528 57.712 56.287 -0.173 0.000 0.954 64 K CB 0.088 32.532 32.500 -0.093 0.000 0.737 64 K HN 0.047 nan 8.250 nan 0.000 0.444 65 D N -0.449 119.821 120.400 -0.215 0.000 2.566 65 D HA -0.031 4.612 4.640 0.006 0.000 0.253 65 D C 1.975 178.148 176.300 -0.212 0.000 0.992 65 D CA 0.723 54.618 54.000 -0.175 0.000 0.940 65 D CB 0.037 40.764 40.800 -0.122 0.000 1.095 65 D HN 0.009 nan 8.370 nan 0.000 0.480 66 V N 0.918 120.658 119.914 -0.290 0.000 2.379 66 V HA 0.139 4.263 4.120 0.006 0.000 0.243 66 V C 1.244 177.099 176.094 -0.399 0.000 1.035 66 V CA 1.332 63.466 62.300 -0.277 0.000 1.035 66 V CB -0.158 31.516 31.823 -0.249 0.000 0.673 66 V HN 0.199 nan 8.190 nan 0.000 0.457 67 A N 0.342 122.701 122.820 -0.769 0.000 3.258 67 A HA 0.509 4.832 4.320 0.006 0.000 0.318 67 A C -1.495 175.636 177.584 -0.754 0.000 0.990 67 A CA -0.895 50.639 52.037 -0.839 0.000 0.885 67 A CB 0.213 18.366 19.000 -1.411 0.000 1.090 67 A HN 0.317 nan 8.150 nan 0.000 0.479 68 P HA -0.174 nan 4.420 nan 0.000 0.221 68 P C 1.705 178.802 177.300 -0.339 0.000 1.145 68 P CA 1.633 64.417 63.100 -0.526 0.000 0.795 68 P CB -0.458 30.854 31.700 -0.647 0.000 0.775 69 C N -0.999 118.120 119.300 -0.302 0.000 2.422 69 C HA -0.008 4.455 4.460 0.006 0.000 0.286 69 C C 2.427 177.459 174.990 0.069 0.000 1.412 69 C CA 1.229 60.215 59.018 -0.052 0.000 1.786 69 C CB -2.427 25.353 27.740 0.068 0.000 1.835 69 C HN 0.348 nan 8.230 nan 0.000 0.533 70 T N -3.689 110.763 114.554 -0.169 0.000 3.107 70 T HA 0.062 4.415 4.350 0.006 0.000 0.249 70 T C 0.350 175.054 174.700 0.007 0.000 1.096 70 T CA 0.514 62.459 62.100 -0.259 0.000 1.012 70 T CB -0.510 67.795 68.868 -0.938 0.000 0.977 70 T HN 0.495 nan 8.240 nan 0.000 0.527 71 D N 2.125 122.521 120.400 -0.008 0.000 2.455 71 D HA 0.411 5.054 4.640 0.006 0.000 0.234 71 D C -0.757 175.638 176.300 0.158 0.000 1.224 71 D CA 0.296 54.341 54.000 0.075 0.000 0.999 71 D CB -0.079 40.707 40.800 -0.022 0.000 1.072 71 D HN 0.324 nan 8.370 nan 0.000 0.514 72 S N 2.827 118.664 115.700 0.228 0.000 2.578 72 S HA 0.364 4.838 4.470 0.006 0.000 0.272 72 S C -2.319 172.377 174.600 0.161 0.000 1.145 72 S CA -0.986 57.331 58.200 0.195 0.000 0.835 72 S CB 1.522 64.893 63.200 0.285 0.000 1.104 72 S HN 0.019 nan 8.310 nan 0.000 0.458 73 P HA -0.013 nan 4.420 nan 0.000 0.219 73 P C 0.521 177.847 177.300 0.044 0.000 1.146 73 P CA 1.098 64.218 63.100 0.035 0.000 0.808 73 P CB 0.124 31.832 31.700 0.012 0.000 0.779 74 E N -2.864 117.404 120.200 0.113 0.000 2.347 74 E HA -0.044 4.309 4.350 0.006 0.000 0.196 74 E C 1.199 177.774 176.600 -0.042 0.000 1.008 74 E CA 0.726 57.165 56.400 0.064 0.000 0.852 74 E CB -0.285 29.556 29.700 0.236 0.000 0.783 74 E HN 0.262 nan 8.360 nan 0.000 0.505 75 F N -1.862 118.071 119.950 -0.029 0.000 2.043 75 F HA 0.102 4.628 4.527 -0.002 0.000 0.236 75 F C 1.506 177.397 175.800 0.152 0.000 1.117 75 F CA -0.345 57.652 58.000 -0.004 0.000 1.263 75 F CB -0.686 38.244 39.000 -0.116 0.000 1.642 75 F HN -0.105 nan 8.300 nan 0.000 0.518 76 Y N 1.642 122.133 120.300 0.319 0.000 2.151 76 Y HA -0.047 4.505 4.550 0.004 0.000 0.284 76 Y C 2.286 178.145 175.900 -0.067 0.000 1.166 76 Y CA 1.807 59.824 58.100 -0.139 0.000 1.163 76 Y CB -1.085 37.127 38.460 -0.412 0.000 0.974 76 Y HN 0.208 nan 8.280 nan 0.000 0.511 77 G N -0.189 108.594 108.800 -0.029 0.000 2.422 77 G HA2 -0.259 3.704 3.960 0.006 0.000 0.218 77 G HA3 -0.259 3.704 3.960 0.006 0.000 0.218 77 G C 1.800 176.641 174.900 -0.097 0.000 1.146 77 G CA 0.914 45.920 45.100 -0.156 0.000 0.769 77 G HN 0.404 nan 8.290 nan 0.000 0.547 78 K N -0.595 119.791 120.400 -0.023 0.000 2.057 78 K HA -0.011 4.312 4.320 0.006 0.000 0.206 78 K C 2.144 178.764 176.600 0.034 0.000 1.050 78 K CA 1.077 57.350 56.287 -0.022 0.000 0.935 78 K CB -0.323 32.133 32.500 -0.073 0.000 0.715 78 K HN 0.322 nan 8.250 nan 0.000 0.439 79 F N 3.123 123.065 119.950 -0.013 0.000 2.095 79 F HA -0.267 4.264 4.527 0.007 0.000 0.298 79 F C 2.133 177.841 175.800 -0.154 0.000 1.104 79 F CA 1.971 59.962 58.000 -0.016 0.000 1.232 79 F CB -0.125 38.986 39.000 0.185 0.000 0.987 79 F HN -0.088 nan 8.300 nan 0.000 0.475 80 K N -0.028 120.271 120.400 -0.169 0.000 2.148 80 K HA -0.176 4.148 4.320 0.006 0.000 0.204 80 K C 1.992 178.408 176.600 -0.308 0.000 1.050 80 K CA 1.629 57.717 56.287 -0.333 0.000 0.942 80 K CB -0.735 31.536 32.500 -0.382 0.000 0.724 80 K HN 0.311 nan 8.250 nan 0.000 0.446 81 E N 1.186 121.249 120.200 -0.228 0.000 2.072 81 E HA -0.106 4.247 4.350 0.006 0.000 0.191 81 E C 2.072 178.562 176.600 -0.183 0.000 0.985 81 E CA 1.567 57.865 56.400 -0.171 0.000 0.801 81 E CB -0.423 29.206 29.700 -0.118 0.000 0.750 81 E HN 0.485 nan 8.360 nan 0.000 0.452 82 G N 0.815 109.481 108.800 -0.224 0.000 2.418 82 G HA2 -0.204 3.759 3.960 0.006 0.000 0.217 82 G HA3 -0.204 3.759 3.960 0.006 0.000 0.217 82 G C 1.803 176.528 174.900 -0.291 0.000 1.158 82 G CA 1.033 46.005 45.100 -0.213 0.000 0.771 82 G HN 0.238 nan 8.290 nan 0.000 0.545 83 V N 1.522 121.087 119.914 -0.581 0.000 2.343 83 V HA -0.128 3.995 4.120 0.006 0.000 0.247 83 V C 3.302 179.272 176.094 -0.207 0.000 1.051 83 V CA 1.979 63.965 62.300 -0.524 0.000 1.036 83 V CB -0.808 30.550 31.823 -0.775 0.000 0.654 83 V HN 0.477 nan 8.190 nan 0.000 0.451 84 A N -0.521 122.182 122.820 -0.196 0.000 1.898 84 A HA -0.173 4.150 4.320 0.006 0.000 0.216 84 A C 2.425 179.967 177.584 -0.069 0.000 1.181 84 A CA 2.190 54.160 52.037 -0.112 0.000 0.620 84 A CB -0.533 18.397 19.000 -0.116 0.000 0.819 84 A HN 0.508 nan 8.150 nan 0.000 0.442 85 S N -1.871 113.787 115.700 -0.070 0.000 2.496 85 S HA 0.318 4.791 4.470 0.006 0.000 0.224 85 S C 1.468 176.063 174.600 -0.008 0.000 0.996 85 S CA 0.884 59.063 58.200 -0.036 0.000 0.927 85 S CB 0.026 63.206 63.200 -0.035 0.000 0.774 85 S HN 1.653 nan 8.310 nan 0.000 0.524 86 G N 2.408 111.213 108.800 0.010 0.000 2.143 86 G HA2 -0.264 3.699 3.960 0.006 0.000 0.248 86 G HA3 -0.264 3.699 3.960 0.006 0.000 0.248 86 G C -0.345 174.594 174.900 0.064 0.000 0.991 86 G CA 0.247 45.379 45.100 0.054 0.000 0.689 86 G HN 0.733 nan 8.290 nan 0.000 0.522 87 N N -1.467 117.268 118.700 0.059 0.000 2.367 87 N HA 0.749 5.492 4.740 0.006 0.000 0.278 87 N C -1.250 174.301 175.510 0.068 0.000 1.117 87 N CA -1.100 51.989 53.050 0.065 0.000 0.867 87 N CB 2.321 40.833 38.487 0.041 0.000 1.649 87 N HN 0.678 nan 8.380 nan 0.000 0.479 88 L N 1.188 122.470 121.223 0.099 0.000 2.588 88 L HA 0.690 5.034 4.340 0.006 0.000 0.263 88 L C -1.980 174.966 176.870 0.126 0.000 0.935 88 L CA -0.160 54.742 54.840 0.103 0.000 0.891 88 L CB 2.189 44.320 42.059 0.120 0.000 1.318 88 L HN 0.933 nan 8.230 nan 0.000 0.409 89 N N 2.470 121.249 118.700 0.132 0.000 2.875 89 N HA 0.507 5.250 4.740 0.006 0.000 0.253 89 N C -1.923 173.708 175.510 0.203 0.000 1.296 89 N CA 0.044 53.204 53.050 0.183 0.000 0.816 89 N CB 1.419 40.004 38.487 0.163 0.000 1.504 89 N HN 0.669 nan 8.380 nan 0.000 0.582 90 T N 2.406 117.125 114.554 0.276 0.000 2.923 90 T HA 0.619 4.973 4.350 0.006 0.000 0.311 90 T C -1.492 173.422 174.700 0.357 0.000 1.183 90 T CA -0.484 61.780 62.100 0.272 0.000 1.020 90 T CB 0.914 69.924 68.868 0.237 0.000 1.165 90 T HN 0.419 nan 8.240 nan 0.000 0.482 91 M N 5.137 124.899 119.600 0.270 0.000 2.393 91 M HA 0.755 5.238 4.480 0.006 0.000 0.299 91 M C -1.871 174.583 176.300 0.257 0.000 1.103 91 M CA -0.743 54.650 55.300 0.155 0.000 0.910 91 M CB 1.220 33.814 32.600 -0.010 0.000 1.659 91 M HN 0.722 nan 8.290 nan 0.000 0.445 92 F N 0.377 120.378 119.950 0.086 0.000 2.741 92 F HA 0.609 5.135 4.527 -0.002 0.000 0.311 92 F C -1.457 174.415 175.800 0.119 0.000 1.149 92 F CA -1.092 56.961 58.000 0.088 0.000 0.930 92 F CB 0.919 39.969 39.000 0.084 0.000 1.312 92 F HN 0.485 nan 8.300 nan 0.000 0.450 93 E N 0.736 121.089 120.200 0.255 0.000 2.277 93 E HA 0.469 4.822 4.350 0.006 0.000 0.274 93 E C -1.884 174.963 176.600 0.411 0.000 1.022 93 E CA -0.678 55.832 56.400 0.184 0.000 0.853 93 E CB 2.004 31.771 29.700 0.113 0.000 1.086 93 E HN 0.628 nan 8.360 nan 0.000 0.397 94 Y N -0.248 120.134 120.300 0.136 0.000 2.609 94 Y HA 0.226 4.794 4.550 0.030 0.000 0.336 94 Y C -1.066 174.903 175.900 0.116 0.000 1.129 94 Y CA -0.559 57.702 58.100 0.269 0.000 1.040 94 Y CB 2.317 41.108 38.460 0.552 0.000 1.310 94 Y HN 0.355 nan 8.280 nan 0.000 0.460 95 T N 4.923 119.477 114.554 -0.001 0.000 2.770 95 T HA 0.454 4.808 4.350 0.006 0.000 0.283 95 T C -1.333 173.610 174.700 0.405 0.000 0.988 95 T CA -0.350 61.803 62.100 0.087 0.000 0.957 95 T CB 0.047 68.912 68.868 -0.006 0.000 0.930 95 T HN 0.222 nan 8.240 nan 0.000 0.443 96 F N 4.098 124.175 119.950 0.212 0.000 2.411 96 F HA 0.371 4.903 4.527 0.009 0.000 0.355 96 F C 0.988 176.870 175.800 0.136 0.000 1.117 96 F CA -1.841 56.287 58.000 0.213 0.000 1.139 96 F CB 1.052 40.180 39.000 0.213 0.000 1.120 96 F HN 0.610 nan 8.300 nan 0.000 0.493 97 D N 0.745 121.321 120.400 0.294 0.000 2.615 97 D HA -0.002 4.641 4.640 0.006 0.000 0.274 97 D C -0.798 175.608 176.300 0.177 0.000 1.512 97 D CA -0.142 53.972 54.000 0.189 0.000 0.803 97 D CB -1.096 39.788 40.800 0.141 0.000 1.182 97 D HN 0.240 nan 8.370 nan 0.000 0.473 98 Y N 2.691 123.009 120.300 0.030 0.000 2.518 98 Y HA 0.347 4.897 4.550 0.000 0.000 0.344 98 Y C 0.421 176.312 175.900 -0.015 0.000 0.982 98 Y CA -0.108 57.983 58.100 -0.016 0.000 1.234 98 Y CB 0.069 38.480 38.460 -0.082 0.000 1.114 98 Y HN 0.065 nan 8.280 nan 0.000 0.515 99 Q N 4.719 124.309 119.800 -0.350 0.000 2.487 99 Q HA -0.222 4.121 4.340 0.006 0.000 0.279 99 Q C -0.947 174.965 176.000 -0.147 0.000 1.228 99 Q CA 1.185 56.754 55.803 -0.390 0.000 0.873 99 Q CB -1.374 26.984 28.738 -0.632 0.000 1.260 99 Q HN 0.803 nan 8.270 nan 0.000 0.471 100 M N -4.236 115.335 119.600 -0.049 0.000 2.562 100 M HA 0.450 4.933 4.480 0.006 0.000 0.281 100 M C -0.604 175.719 176.300 0.038 0.000 1.195 100 M CA -0.998 54.309 55.300 0.010 0.000 0.888 100 M CB 1.519 34.156 32.600 0.061 0.000 1.731 100 M HN -0.145 nan 8.290 nan 0.000 0.493 101 T N 2.905 117.483 114.554 0.039 0.000 2.905 101 T HA 0.193 4.546 4.350 0.006 0.000 0.299 101 T C -2.476 172.267 174.700 0.071 0.000 1.024 101 T CA 0.094 62.220 62.100 0.044 0.000 1.151 101 T CB -0.387 68.504 68.868 0.037 0.000 0.987 101 T HN 0.414 nan 8.240 nan 0.000 0.535 102 P HA 0.160 nan 4.420 nan 0.000 0.263 102 P C -0.592 176.754 177.300 0.076 0.000 1.195 102 P CA 0.085 63.236 63.100 0.085 0.000 0.762 102 P CB 0.358 32.094 31.700 0.060 0.000 0.799 103 T N 3.731 118.347 114.554 0.102 0.000 2.881 103 T HA 0.283 4.636 4.350 0.006 0.000 0.291 103 T C -0.398 174.298 174.700 -0.008 0.000 0.990 103 T CA -0.776 61.358 62.100 0.056 0.000 0.976 103 T CB 1.079 70.000 68.868 0.088 0.000 0.970 103 T HN 0.186 nan 8.240 nan 0.000 0.438 104 K N 3.114 123.491 120.400 -0.038 0.000 2.234 104 K HA 0.632 4.955 4.320 0.006 0.000 0.282 104 K C -0.241 176.275 176.600 -0.139 0.000 1.039 104 K CA -0.545 55.698 56.287 -0.073 0.000 0.928 104 K CB 0.502 32.979 32.500 -0.038 0.000 1.039 104 K HN 0.506 nan 8.250 nan 0.000 0.470 105 V N 0.098 119.886 119.914 -0.209 0.000 3.130 105 V HA 0.552 4.676 4.120 0.006 0.000 0.310 105 V C -1.170 174.821 176.094 -0.170 0.000 1.158 105 V CA -1.186 60.963 62.300 -0.252 0.000 1.029 105 V CB 1.724 33.254 31.823 -0.488 0.000 1.057 105 V HN 0.764 nan 8.190 nan 0.000 0.436 106 K N 1.318 121.611 120.400 -0.178 0.000 2.185 106 K HA 0.763 5.087 4.320 0.006 0.000 0.269 106 K C -1.407 175.164 176.600 -0.048 0.000 0.987 106 K CA -0.544 55.663 56.287 -0.132 0.000 0.865 106 K CB 1.782 34.172 32.500 -0.182 0.000 1.090 106 K HN 0.724 nan 8.250 nan 0.000 0.450 107 V N 4.192 124.010 119.914 -0.160 0.000 2.555 107 V HA 0.265 4.389 4.120 0.006 0.000 0.302 107 V C -0.645 175.375 176.094 -0.124 0.000 1.038 107 V CA -0.799 61.382 62.300 -0.197 0.000 0.887 107 V CB 1.425 32.823 31.823 -0.708 0.000 0.991 107 V HN 0.820 nan 8.190 nan 0.000 0.434 108 H N 5.462 124.512 119.070 -0.035 0.000 2.646 108 H HA 0.586 5.144 4.556 0.005 0.000 0.328 108 H C -1.128 174.205 175.328 0.008 0.000 0.998 108 H CA -0.911 55.099 56.048 -0.064 0.000 1.225 108 H CB 1.262 30.866 29.762 -0.263 0.000 1.457 108 H HN 0.562 nan 8.280 nan 0.000 0.505 109 M N 4.994 124.621 119.600 0.045 0.000 2.268 109 M HA 0.307 4.790 4.480 0.006 0.000 0.344 109 M C -0.806 175.469 176.300 -0.042 0.000 1.106 109 M CA -0.384 54.912 55.300 -0.006 0.000 1.010 109 M CB 2.047 34.749 32.600 0.170 0.000 1.649 109 M HN 0.480 nan 8.290 nan 0.000 0.443 110 K N 2.197 122.570 120.400 -0.045 0.000 2.523 110 K HA 0.329 4.653 4.320 0.006 0.000 0.257 110 K C -1.238 175.471 176.600 0.181 0.000 0.932 110 K CA -0.793 55.522 56.287 0.046 0.000 0.812 110 K CB 2.621 35.095 32.500 -0.043 0.000 1.326 110 K HN 0.591 nan 8.250 nan 0.000 0.433 111 K N 2.210 122.716 120.400 0.177 0.000 2.448 111 K HA 0.211 4.535 4.320 0.006 0.000 0.278 111 K C -0.378 176.248 176.600 0.043 0.000 1.009 111 K CA -0.017 56.304 56.287 0.057 0.000 0.995 111 K CB 0.781 33.308 32.500 0.044 0.000 0.917 111 K HN 0.658 nan 8.250 nan 0.000 0.481 112 A N 4.200 126.929 122.820 -0.152 0.000 2.296 112 A HA 0.083 4.406 4.320 0.006 0.000 0.264 112 A C 1.102 178.682 177.584 -0.007 0.000 1.097 112 A CA -0.527 51.511 52.037 0.002 0.000 0.811 112 A CB 0.391 19.209 19.000 -0.303 0.000 1.072 112 A HN 0.912 nan 8.150 nan 0.000 0.495 113 L N -0.088 121.187 121.223 0.086 0.000 2.109 113 L HA 0.021 4.364 4.340 0.006 0.000 0.207 113 L C 0.638 177.502 176.870 -0.011 0.000 1.086 113 L CA 1.481 56.347 54.840 0.043 0.000 0.760 113 L CB -0.252 41.852 42.059 0.075 0.000 0.910 113 L HN 0.684 nan 8.230 nan 0.000 0.437 114 S N -1.376 114.306 115.700 -0.030 0.000 2.578 114 S HA 0.577 5.051 4.470 0.006 0.000 0.301 114 S C 0.579 175.116 174.600 -0.105 0.000 1.091 114 S CA -0.210 57.961 58.200 -0.048 0.000 1.032 114 S CB 1.756 64.943 63.200 -0.023 0.000 1.064 114 S HN 0.611 nan 8.310 nan 0.000 0.508 115 G N 2.293 111.042 108.800 -0.085 0.000 2.684 115 G HA2 -0.286 3.678 3.960 0.006 0.000 0.342 115 G HA3 -0.286 3.678 3.960 0.006 0.000 0.342 115 G C -0.109 174.699 174.900 -0.154 0.000 1.316 115 G CA 0.874 45.917 45.100 -0.096 0.000 0.994 115 G HN 0.728 nan 8.290 nan 0.000 0.541 116 D N 1.061 121.374 120.400 -0.146 0.000 3.018 116 D HA 0.472 5.116 4.640 0.006 0.000 0.331 116 D C 0.199 176.380 176.300 -0.197 0.000 1.334 116 D CA 0.683 54.603 54.000 -0.133 0.000 0.900 116 D CB -0.214 40.596 40.800 0.016 0.000 1.059 116 D HN 0.635 nan 8.370 nan 0.000 0.498 117 S N 0.145 115.525 115.700 -0.532 0.000 2.570 117 S HA 0.676 5.149 4.470 0.006 0.000 0.286 117 S C -1.062 172.944 174.600 -0.990 0.000 1.099 117 S CA -0.668 57.211 58.200 -0.534 0.000 0.913 117 S CB 1.764 64.716 63.200 -0.413 0.000 1.085 117 S HN 0.112 nan 8.310 nan 0.000 0.480 118 Y N -0.399 119.754 120.300 -0.245 0.000 2.457 118 Y HA 0.545 5.099 4.550 0.006 0.000 0.343 118 Y C -1.015 174.696 175.900 -0.315 0.000 0.994 118 Y CA -0.813 57.196 58.100 -0.151 0.000 1.031 118 Y CB 1.370 39.925 38.460 0.157 0.000 1.246 118 Y HN 0.791 nan 8.280 nan 0.000 0.449 119 W N 2.387 123.627 121.300 -0.100 0.000 2.438 119 W HA 0.708 5.370 4.660 0.004 0.000 0.324 119 W C -1.028 175.162 176.519 -0.547 0.000 1.119 119 W CA -0.841 56.219 57.345 -0.474 0.000 1.221 119 W CB 1.422 30.343 29.460 -0.897 0.000 1.253 119 W HN 0.109 nan 8.180 nan 0.000 0.555 120 V N 4.293 124.013 119.914 -0.324 0.000 2.407 120 V HA 0.401 4.524 4.120 0.006 0.000 0.291 120 V C -0.793 175.125 176.094 -0.294 0.000 1.018 120 V CA -0.958 61.181 62.300 -0.269 0.000 0.842 120 V CB 0.396 32.120 31.823 -0.165 0.000 0.996 120 V HN 0.239 nan 8.190 nan 0.000 0.426 121 F N 3.709 123.727 119.950 0.113 0.000 2.480 121 F HA 0.806 5.335 4.527 0.003 0.000 0.329 121 F C 0.032 176.036 175.800 0.342 0.000 1.091 121 F CA -1.057 57.060 58.000 0.195 0.000 0.972 121 F CB 2.052 41.009 39.000 -0.071 0.000 1.150 121 F HN 0.163 nan 8.300 nan 0.000 0.467 122 V N 2.592 122.872 119.914 0.609 0.000 2.760 122 V HA 0.614 4.738 4.120 0.006 0.000 0.309 122 V C -0.842 175.386 176.094 0.223 0.000 1.077 122 V CA -1.149 61.377 62.300 0.377 0.000 0.910 122 V CB 2.291 34.300 31.823 0.309 0.000 1.008 122 V HN 0.796 nan 8.190 nan 0.000 0.424 123 K N 2.973 123.306 120.400 -0.111 0.000 2.512 123 K HA 0.757 5.081 4.320 0.006 0.000 0.263 123 K C -0.857 175.617 176.600 -0.210 0.000 0.966 123 K CA -1.147 55.008 56.287 -0.219 0.000 0.851 123 K CB 2.438 34.623 32.500 -0.525 0.000 1.395 123 K HN 0.440 nan 8.250 nan 0.000 0.440 124 R N 0.693 121.108 120.500 -0.141 0.000 2.641 124 R HA 0.306 4.650 4.340 0.006 0.000 0.269 124 R C 0.270 176.485 176.300 -0.142 0.000 1.074 124 R CA -0.442 55.586 56.100 -0.120 0.000 1.133 124 R CB 0.902 31.162 30.300 -0.067 0.000 1.029 124 R HN 0.596 nan 8.270 nan 0.000 0.488 125 V N 0.000 119.846 119.914 -0.114 0.000 2.409 125 V HA 0.000 4.123 4.120 0.006 0.000 0.244 125 V CA 0.000 62.242 62.300 -0.096 0.000 1.235 125 V CB 0.000 31.767 31.823 -0.093 0.000 1.184 125 V HN 0.000 nan 8.190 nan 0.000 0.556